(2-ethoxy-2-oxoethyl) 3,4-dimethylbenzoate;1-[1-(4-fluorophenyl)propylsulfanyl]propan-2-one

C25H31FO5S — CID 145366921

IUPAC(2-ethoxy-2-oxoethyl) 3,4-dimethylbenzoate;1-[1-(4-fluorophenyl)propylsulfanyl]propan-2-one
SMILESCCC(SCC(C)=O)c1ccc(F)cc1.CCOC(=O)COC(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C13H16O4.C12H15FOS/c1-4-16-12(14)8-17-13(15)11-6-5-9(2)10(3)7-11;1-3-12(15-8-9(2)14)10-4-6-11(13)7-5-10/h5-7H,4,8H2,1-3H3;4-7,12H,3,8H2,1-2H3
InChIKeyRJOFLVIEQYURGO-UHFFFAOYSA-N
MW462.58 g/mol
LogP5.62
Rot. Bonds9

About (2-ethoxy-2-oxoethyl) 3,4-dimethylbenzoate;1-[1-(4-fluorophenyl)propylsulfanyl]propan-2-one

(2-ethoxy-2-oxoethyl) 3,4-dimethylbenzoate;1-[1-(4-fluorophenyl)propylsulfanyl]propan-2-one (PubChem CID 145366921) has the molecular formula C25H31FO5S and a molecular weight of 462.58 g/mol. Its IUPAC name is (2-ethoxy-2-oxoethyl) 3,4-dimethylbenzoate;1-[1-(4-fluorophenyl)propylsulfanyl]propan-2-one.

Molecular Properties

Compound Name(2-ethoxy-2-oxoethyl) 3,4-dimethylbenzoate;1-[1-(4-fluorophenyl)propylsulfanyl]propan-2-one
PubChem CID145366921
Molecular FormulaC25H31FO5S
Molecular Weight462.58 g/mol
Exact Mass462.19
IUPAC Name(2-ethoxy-2-oxoethyl) 3,4-dimethylbenzoate;1-[1-(4-fluorophenyl)propylsulfanyl]propan-2-one
SMILESCCC(SCC(C)=O)c1ccc(F)cc1.CCOC(=O)COC(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C13H16O4.C12H15FOS/c1-4-16-12(14)8-17-13(15)11-6-5-9(2)10(3)7-11;1-3-12(15-8-9(2)14)10-4-6-11(13)7-5-10/h5-7H,4,8H2,1-3H3;4-7,12H,3,8H2,1-2H3
InChIKeyRJOFLVIEQYURGO-UHFFFAOYSA-N
XLogP5.62
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.58
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-(4-fluorophenyl)ethylsulfanyl]propan-2-one;propyl 3,4-dimethylbenzoate
CID 145367192
ethyl 2-[2-amino-1-(4-fluorophenyl)butyl]sulfanylacetate
CID 55014940
1,3-dimethoxypropan-2-yl 3,4-dimethylbenzoate;1-[1-(4-fluorophenyl)ethylsulfanyl]propan-2-one
CID 145367152
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 2563385
ethyl (3R)-3-(4-fluorophenyl)-3-(hydroxyamino)propanoate
CID 125473012
ethyl (3S)-3-(4-fluorophenyl)-3-(hydroxyamino)propanoate
CID 125473011
ethyl 4-fluorobenzoate;hydrochloride
CID 175130638
ethyl 3,3-bis(4-fluorophenyl)propanoate
CID 23522917
ethyl 2-[2-amino-2-(3,4-dimethylphenyl)ethyl]sulfanylacetate
CID 64613760
ethyl 2-[1-(4-fluorophenyl)propylamino]acetate
CID 60811601
ethyl (3S)-3-amino-3-(4-fluorophenyl)propanoate
CID 723060
ethyl (2Z,4E)-4-(3,4-dimethylphenyl)-5-(4-fluorophenyl)penta-2,4-dienoate
CID 138978200

Frequently Asked Questions

What is the IUPAC name of (2-ethoxy-2-oxoethyl) 3,4-dimethylbenzoate;1-[1-(4-fluorophenyl)propylsulfanyl]propan-2-one?
The IUPAC name of (2-ethoxy-2-oxoethyl) 3,4-dimethylbenzoate;1-[1-(4-fluorophenyl)propylsulfanyl]propan-2-one (CID 145366921) is (2-ethoxy-2-oxoethyl) 3,4-dimethylbenzoate;1-[1-(4-fluorophenyl)propylsulfanyl]propan-2-one.
What is the SMILES notation for (2-ethoxy-2-oxoethyl) 3,4-dimethylbenzoate;1-[1-(4-fluorophenyl)propylsulfanyl]propan-2-one?
The canonical SMILES for (2-ethoxy-2-oxoethyl) 3,4-dimethylbenzoate;1-[1-(4-fluorophenyl)propylsulfanyl]propan-2-one is CCC(SCC(C)=O)c1ccc(F)cc1.CCOC(=O)COC(=O)c1ccc(C)c(C)c1.
What is the InChIKey of (2-ethoxy-2-oxoethyl) 3,4-dimethylbenzoate;1-[1-(4-fluorophenyl)propylsulfanyl]propan-2-one?
The InChIKey is RJOFLVIEQYURGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4.C12H15FOS/c1-4-16-12(14)8-17-13(15)11-6-5-9(2)10(3)7-11;1-3-12(15-8-9(2)14)10-4-6-11(13)7-5-10/h5-7H,4,8H2,1-3H3;4-7,12H,3,8H2,1-2H3.
What are the key properties of (2-ethoxy-2-oxoethyl) 3,4-dimethylbenzoate;1-[1-(4-fluorophenyl)propylsulfanyl]propan-2-one?
(2-ethoxy-2-oxoethyl) 3,4-dimethylbenzoate;1-[1-(4-fluorophenyl)propylsulfanyl]propan-2-one has a molecular weight of 462.58 g/mol, XLogP of 5.62, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxy-2-oxoethyl) 3,4-dimethylbenzoate;1-[1-(4-fluorophenyl)propylsulfanyl]propan-2-one is sourced from PubChem (CID 145366921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).